4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 661937
• Molecular Formular: C18H23NO6S
• Molecular Mass: 381.44332
• Monoisotopic Mass: 381.12460846
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H23NO6S/c20-15-10-19(18(21)12-4-7-26(22,23)8-5-12)6-3-14(15)13-1-2-16-17(9-13)25-11-24-16/h1-2,9,12,14-15,20H,3-8,10-11H2/t14-,15+/m0/s1
• InChIKey: FGYILDHECLVEMJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.38560104
• LogD (pH = 7.4): -0.3856004
• Log P: -0.38560036
• Molar Refractivity: 94.2015 cm^3
• Polarizability: 37.692184 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.53
• LOG S: -0.68
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 2